(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate

C21H22N2O2S — CID 8775472

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
SMILESCc1cc(C)cc(/N=C(\N)SCc2cc(=O)oc3c(C)c(C)ccc23)c1
InChIInChI=1S/C21H22N2O2S/c1-12-7-13(2)9-17(8-12)23-21(22)26-11-16-10-19(24)25-20-15(4)14(3)5-6-18(16)20/h5-10H,11H2,1-4H3,(H2,22,23)
InChIKeyFNPZAUWZPNQDMF-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.91
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate

(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate (PubChem CID 8775472) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
PubChem CID8775472
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
SMILESCc1cc(C)cc(/N=C(\N)SCc2cc(=O)oc3c(C)c(C)ccc23)c1
InChIInChI=1S/C21H22N2O2S/c1-12-7-13(2)9-17(8-12)23-21(22)26-11-16-10-19(24)25-20-15(4)14(3)5-6-18(16)20/h5-10H,11H2,1-4H3,(H2,22,23)
InChIKeyFNPZAUWZPNQDMF-UHFFFAOYSA-N
XLogP4.91
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775658
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
CID 56569593
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8776044
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135445843
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2115115
(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775450
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774951

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate (CID 8775472) is (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate is Cc1cc(C)cc(/N=C(\N)SCc2cc(=O)oc3c(C)c(C)ccc23)c1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
The InChIKey is FNPZAUWZPNQDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-12-7-13(2)9-17(8-12)23-21(22)26-11-16-10-19(24)25-20-15(4)14(3)5-6-18(16)20/h5-10H,11H2,1-4H3,(H2,22,23).
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate has a molecular weight of 366.49 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 8775472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).